2-(4-ethoxy-3-methoxyphenyl)-4-imino-9,10-dimethoxy-4H,6H,7H-pyrido[2,1-a]isoquinoline-3-carbonitrile

• ChemBase编号: 214356
• 分子式: C25H25N3O4
• 平均质量: 431.4837
• 单一同位素质量: 431.1845063
• SMILES: c1(c(=N)n2c(cc1c1cc(c(cc1)OCC)OC)c1c(cc(c(c1)OC)OC)CC2)C#N
• Canonical SMILES: CCOc1ccc(cc1OC)c1cc2c3cc(OC)c(cc3CCn2c(=N)c1C#N)OC
• InChI: InChI=1S/C25H25N3O4/c1-5-32-21-7-6-15(10-22(21)29-2)17-12-20-18-13-24(31-4)23(30-3)11-16(18)8-9-28(20)25(27)19(17)14-26/h6-7,10-13,27H,5,8-9H2,1-4H3
• InChIKey: KFSKGQMNDBLJHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethoxy-3-methoxyphenyl)-4-imino-9,10-dimethoxy-4H,6H,7H-pyrido[2,1-a]isoquinoline-3-carbonitrile
• IUPAC传统名: 2-(4-ethoxy-3-methoxyphenyl)-4-imino-9,10-dimethoxy-6H,7H-pyrido[2,1-a]isoquinoline-3-carbonitrile

登记号

• PubChem SID: 164270266
• PubChem CID: 4869869

理论计算性质

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9906611
• LogD (pH = 7.4): 2.7653298
• Log P: 2.7942727
• 摩尔折射率: 134.8367 cm^3
• 极化性: 46.393795 Å^3
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds